Gaussian 09 GINC-KIMIK2124 CBGUSER 000064334 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 256.2166999999999 0 1 AuxInfo=1/0/N:20,21,18,19,15,16,13,14,10,11,12,7,8,9,4,5,6,17,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10,11)(12,13,14)(15,16,17)/rA:53NNCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s1;s1;s2s13;s2s14;s2;s17;s17;s18;s19s20;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19730.inp" -scrdir="/scratch/" chk=000064334.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000064334 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 3 13 14 15 16 17 7 8 9 7 10 11 22 8 10 12 23 9 11 12 24 25 26 27 28 29 30 31 32 33 34 35 36 15 37 38 16 39 40 41 42 43 44 18 19 45 20 46 47 21 48 49 21 50 51 52 53 1.4615 1.4679 1.4681 1.4681 1.468 1.4616 1.5444 1.5444 1.5454 1.5397 1.5382 1.5382 1.096 1.5396 1.5383 1.5383 1.0959 1.5395 1.5382 1.5383 1.0958 1.0947 1.0978 1.0944 1.0944 1.098 1.0947 1.097 1.0969 1.0969 1.0969 1.097 1.0969 1.5325 1.0944 1.0929 1.5326 1.093 1.0945 1.0987 1.0956 1.0957 1.0988 1.5241 1.5239 1.1002 1.5263 1.0977 1.0945 1.5265 1.0945 1.0977 1.5313 1.0946 1.0962 1.0962 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 3 3 13 15 15 16 1 1 1 7 7 8 7 7 7 10 10 11 8 8 8 10 10 12 9 9 9 11 11 12 3 3 3 4 4 25 3 3 3 5 5 27 3 3 3 6 6 29 4 4 4 5 5 31 4 4 4 6 6 33 5 5 5 6 6 35 1 1 1 15 15 37 1 1 1 16 16 39 2 2 2 13 13 41 2 2 2 14 14 43 2 2 2 18 18 19 17 17 17 20 20 46 17 17 17 21 21 48 18 18 18 21 21 50 19 19 19 20 20 52 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 13 14 14 16 17 17 7 8 9 8 9 9 10 11 22 11 22 22 10 12 23 12 23 23 11 12 24 12 24 24 4 25 26 25 26 26 5 27 28 27 28 28 6 29 30 29 30 30 5 31 32 31 32 32 6 33 34 33 34 34 6 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 13 41 42 41 42 42 14 43 44 43 44 44 18 19 45 19 45 45 20 46 47 46 47 47 21 48 49 48 49 49 21 50 51 50 51 51 20 52 53 52 53 53 110.8111 110.8015 110.4168 110.4509 110.8035 110.8016 109.7256 110.4181 109.7213 108.985 108.9806 108.9827 109.2095 109.2185 109.7771 109.2169 109.7325 109.6693 109.2084 109.2171 109.8268 109.2199 109.679 109.6724 109.2121 109.2078 109.7761 109.2262 109.6654 109.7361 110.1029 113.0598 110.752 105.7138 109.7308 107.3096 110.1028 113.0925 113.0979 106.1941 106.6991 107.2238 110.088 110.6453 113.0045 109.7093 106.0889 107.149 110.0869 109.9184 110.0201 109.9228 110.0022 106.8371 110.0999 109.9605 109.952 109.9538 109.9474 106.8743 110.0928 109.9166 110.0168 109.9099 110.0185 106.8327 110.8643 113.5832 112.2236 106.421 105.0345 108.2003 110.8334 112.1229 113.6267 104.5255 106.9806 108.2263 110.8731 110.9354 110.9799 109.6815 106.7925 107.4344 110.8571 110.924 110.9233 106.913 109.6841 107.3993 112.7549 112.7541 110.5965 102.348 108.9637 109.0678 103.6409 111.2593 113.4883 109.4375 110.7801 108.1616 103.6556 113.4593 111.2447 110.8415 109.4636 108.1097 106.0356 111.3492 110.4361 111.8425 109.7327 107.4696 106.0333 110.4392 111.335 109.7406 111.8421 107.4755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 13 13 13 14 14 14 3 3 3 14 14 14 3 3 3 13 13 13 16 16 16 17 17 17 15 15 15 17 17 17 15 15 15 16 16 16 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 10 10 10 11 11 11 22 22 22 7 7 7 11 11 11 22 22 22 7 7 7 10 10 10 22 22 22 10 10 10 12 12 12 23 23 23 8 8 8 12 12 12 23 23 23 8 8 8 10 10 10 23 23 23 11 11 11 12 12 12 24 24 24 9 9 9 12 12 12 24 24 24 9 9 9 11 11 11 24 24 24 1 1 1 37 37 37 38 38 38 1 1 1 39 39 39 40 40 40 2 2 2 19 19 19 45 45 45 2 2 2 18 18 18 45 45 45 17 17 17 46 46 46 47 47 47 17 17 17 48 48 48 49 49 49 18 18 18 50 50 50 51 51 51 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 3 3 3 3 3 3 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 7 8 9 7 8 9 15 37 38 15 37 38 16 39 40 16 39 40 13 41 42 13 41 42 14 43 44 14 43 44 18 19 45 18 19 45 4 25 26 4 25 26 4 25 26 5 27 28 5 27 28 5 27 28 6 29 30 6 29 30 6 29 30 3 25 26 3 25 26 3 25 26 5 31 32 5 31 32 5 31 32 6 33 34 6 33 34 6 33 34 3 27 28 3 27 28 3 27 28 4 31 32 4 31 32 4 31 32 6 35 36 6 35 36 6 35 36 3 29 30 3 29 30 3 29 30 4 33 34 4 33 34 4 33 34 5 35 36 5 35 36 5 35 36 2 41 42 2 41 42 2 41 42 2 43 44 2 43 44 2 43 44 20 46 47 20 46 47 20 46 47 21 48 49 21 48 49 21 48 49 21 50 51 21 50 51 21 50 51 20 52 53 20 52 53 20 52 53 19 52 53 19 52 53 19 52 53 -179.999 -59.8504 60.2927 -57.0693 63.0793 -176.7776 179.9201 60.1522 -62.9758 56.768 -62.9999 173.8721 -179.9628 63.6536 -59.4634 -56.8051 -173.1887 63.6943 56.657 -65.4706 175.1711 179.8277 57.7001 -61.6581 -56.7028 -175.3212 65.4089 -179.8746 61.5069 -57.763 59.9965 175.2983 -62.2854 -177.0355 -61.7336 60.6826 -179.5637 62.4501 -58.0215 59.4193 -58.5669 -179.0385 -59.4036 -177.3898 62.1386 179.9877 61.3733 -60.7537 -59.4197 -178.0341 59.8388 59.4019 -59.2125 178.6604 179.5748 58.1401 -62.011 59.4121 -62.0226 177.8262 -59.4123 179.153 59.0019 -59.6934 62.7368 178.1581 59.6855 -177.8844 -62.463 179.9601 -57.6098 57.8116 59.8245 -178.9492 -61.5668 -59.5553 61.671 179.0534 -179.8016 -58.5753 58.8071 -59.826 61.4746 178.8869 59.5482 -179.1511 -61.7388 179.8333 -58.8661 58.5462 59.6915 -177.5424 -63.398 -59.6896 63.0765 177.221 -179.9977 -57.2315 56.9129 -59.8243 178.952 61.5776 59.555 -61.6687 -179.043 179.7742 58.5505 -58.8239 59.8352 -178.952 -61.578 -59.5387 61.6741 179.048 -179.762 -58.5492 58.8247 -59.6899 62.3014 177.7244 59.6955 -178.3132 -62.8902 -179.9552 -57.9638 57.4592 59.8397 -61.4648 -178.8704 -59.5342 179.1612 61.7556 -179.8271 58.8683 -58.5373 -59.849 178.9342 61.5633 59.5277 -61.6891 -179.0601 179.7772 58.5604 -58.8105 -56.9339 65.9224 -177.9534 67.0316 -170.1122 -53.988 -178.3658 -55.5096 60.6146 57.0208 178.0386 -65.8113 178.0074 -60.9749 55.1753 -67.3508 53.6669 169.817 162.3948 44.8876 -77.3717 40.9839 -76.5234 161.2174 -74.4099 168.0828 45.8236 -162.3611 77.3369 -44.8219 -40.9496 -161.2517 76.5896 74.3684 -45.9336 -168.0923 -25.3649 -147.2343 93.4507 93.4058 -28.4636 -147.7785 -147.4214 90.7092 -28.6058 25.2767 -93.5488 147.1359 147.3397 28.5143 -90.8011 -93.4972 147.6774 28.362 0.0571 119.3424 -121.4772 121.6104 -119.1042 0.0761 -119.2216 0.0637 119.2441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 89790 LenC2= 15881 LenP2D= 50217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.02D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00422 0.00569 0.00682 0.00757 0.00901 0.00929 0.00940 0.00945 0.01074 0.01084 0.01122 0.01143 0.01726 0.02102 0.02215 0.02689 0.02749 0.02831 0.02894 0.03883 0.04117 0.04147 0.04179 0.04245 0.04436 0.04476 0.04497 0.04537 0.04564 0.04593 0.04613 0.04633 0.04657 0.04677 0.04710 0.04838 0.04851 0.05031 0.05120 0.05132 0.05251 0.05372 0.05471 0.05488 0.05615 0.05695 0.05730 0.05949 0.06099 0.06175 0.06190 0.06300 0.06453 0.06501 0.07092 0.07145 0.07167 0.07202 0.07278 0.07345 0.07627 0.07657 0.07741 0.07760 0.07803 0.07856 0.07944 0.07950 0.08087 0.08558 0.08684 0.08805 0.08932 0.09006 0.09037 0.09092 0.09183 0.09353 0.09506 0.09584 0.09770 0.09965 0.10439 0.11362 0.12707 0.13598 0.14498 0.14900 0.15075 0.17197 0.17801 0.20216 0.20539 0.21502 0.23705 0.24915 0.25047 0.25063 0.25237 0.25715 0.25936 0.26219 0.27455 0.27603 0.27647 0.27995 0.28174 0.28378 0.28726 0.28798 0.29105 0.29303 0.29932 0.30028 0.32743 0.33127 0.33771 0.33820 0.33850 0.33893 0.33921 0.33938 0.34015 0.34018 0.34028 0.34031 0.34038 0.34049 0.34090 0.34105 0.34109 0.34132 0.34141 0.34152 0.34165 0.34186 0.34229 0.34277 0.34277 0.34290 0.34309 0.34310 0.34330 0.34353 0.34394 0.34409 0.35007 0.35651 0.36082 0.38588 0.39363 0.41256 RFO step: Lambda=-3.70395319D-08. 1 2 0.00046207 0.00000015 0.00000009 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 2.85878 2.80975 2.80779 2.80625 2.80558 2.81076 2.94544 2.95769 2.94854 2.93527 2.93445 2.92882 2.09441 2.93881 2.93285 2.93450 2.09504 2.93526 2.92867 2.93425 2.09430 2.09137 2.09405 2.09357 2.09504 2.09301 2.09170 2.09494 2.09547 2.09461 2.09518 2.09508 2.09556 2.90794 2.11313 2.08387 2.90951 2.08238 2.11462 2.11780 2.08641 2.08633 2.11835 2.93281 2.93232 2.12557 2.93884 2.09294 2.08686 2.93827 2.08688 2.09320 2.96231 2.08744 2.08942 2.08953 2.08745 2.00922 2.02511 1.89118 1.89880 1.96779 1.96823 1.91675 1.98353 1.90440 1.88839 1.87342 1.89411 1.90456 1.92012 1.89815 1.91312 1.91278 1.91498 1.91393 1.91042 1.90694 1.90736 1.91263 1.91253 1.91271 1.90925 1.90095 1.91237 1.91552 1.91296 1.93994 1.92791 1.89932 1.88280 1.93609 1.87688 1.92958 1.91924 1.91777 1.90898 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-0.00012 -0.00016 -0.00015 -0.00009 -0.00017 -0.00013 -0.00020 -0.00026 -0.00021 -0.00029 -0.00031 -0.00027 -0.00034 0.00055 0.00059 0.00060 0.00055 0.00058 0.00059 0.00050 0.00053 0.00054 0.00061 0.00071 0.00071 0.00064 0.00074 0.00074 0.00063 0.00073 0.00073 -0.00072 -0.00085 -0.00082 -0.00078 -0.00090 -0.00088 -0.00079 -0.00091 -0.00088 2.85894 2.80975 2.80779 2.80627 2.80566 2.81074 2.94540 2.95760 2.94850 2.93527 2.93444 2.92881 2.09439 2.93881 2.93285 2.93448 2.09504 2.93526 2.92866 2.93426 2.09429 2.09136 2.09403 2.09356 2.09502 2.09299 2.09170 2.09493 2.09546 2.09460 2.09518 2.09507 2.09555 2.90792 2.11311 2.08386 2.90950 2.08239 2.11460 2.11778 2.08641 2.08630 2.11833 2.93280 2.93235 2.12555 2.93885 2.09294 2.08686 2.93817 2.08687 2.09320 2.96230 2.08743 2.08941 2.08953 2.08744 2.00918 2.02495 1.89119 1.89879 1.96767 1.96837 1.91662 1.98355 1.90437 1.88848 1.87342 1.89416 1.90457 1.92012 1.89819 1.91310 1.91277 1.91498 1.91392 1.91040 1.90697 1.90736 1.91263 1.91253 1.91274 1.90925 1.90098 1.91234 1.91551 1.91294 1.93990 1.92795 1.89928 1.88286 1.93610 1.87686 1.92955 1.91929 1.91784 1.90894 1.91653 1.87077 1.94038 1.89351 1.92942 1.93620 1.89138 1.87196 1.90869 1.92078 1.92093 1.92121 1.92126 1.87077 1.89988 1.92252 1.92251 1.92153 1.92436 1.87310 1.91115 1.92039 1.92050 1.92056 1.92101 1.86995 1.93539 1.95570 1.91523 1.88041 1.88965 1.88547 1.93365 1.91556 1.95911 1.87906 1.88642 1.88765 1.93311 1.94328 1.90346 1.89855 1.89643 1.88789 1.94074 1.90384 1.94167 1.89452 1.89474 1.88699 1.97317 1.97582 1.92973 1.78691 1.89639 1.89503 1.83322 1.87882 1.97967 1.93611 1.95200 1.88324 1.83137 1.97946 1.88076 1.95159 1.93628 1.88369 1.84806 1.94076 1.93071 1.95514 1.92630 1.86413 1.84781 1.92897 1.94178 1.92587 1.95617 1.86443 -3.13503 -1.01710 1.09924 -0.90066 1.21728 -2.94958 -2.96092 1.22038 -0.87414 1.02255 -1.07934 3.10933 2.97816 0.90539 -1.19433 -1.01383 -3.08661 1.09686 1.00424 -1.11074 3.09049 -3.08195 1.08625 -0.99569 -1.00123 -3.09006 1.11304 3.08537 0.99654 -1.08355 1.06150 3.08347 -1.06905 -3.06271 -1.04074 1.08992 -3.08622 1.10751 -0.94913 1.02294 -1.06652 -3.12316 -1.01808 -3.10754 1.11901 3.13513 1.02544 -1.02982 -1.01448 -3.12418 1.10375 1.01311 -1.09659 3.13134 3.10248 0.96884 -1.07925 1.02645 -1.10719 3.12790 -1.01084 3.13870 1.09061 -1.05065 1.06544 3.11688 1.04884 -3.11826 -1.06681 -3.13652 -1.02043 1.03101 1.04706 -3.12362 -1.06560 -1.05674 1.05577 3.11379 3.12388 -1.04680 1.01122 -1.03563 1.07277 3.13568 1.05870 -3.11609 -1.05317 -3.12326 -1.01487 1.04805 1.04475 -3.12259 -1.07426 -1.04750 1.06834 3.11667 3.14135 -1.02600 1.02234 -1.05075 3.12019 1.06170 1.04336 -1.06888 -3.12737 3.13929 1.02704 -1.03144 1.05361 -3.11657 -1.06004 -1.04267 1.07035 3.12687 -3.13865 -1.02564 1.03088 -1.06042 1.04829 3.09898 1.03651 -3.13796 -1.08727 3.12702 -1.04745 1.00324 1.03903 -1.06997 -3.13341 -1.05601 3.11817 1.05473 3.12588 1.01687 -1.04656 -1.04408 3.12620 1.06926 1.05310 -1.05981 -3.11675 -3.12723 1.04305 -1.01389 -1.04019 1.10101 -3.13065 1.10585 -3.03614 -0.98462 3.14097 -1.00102 1.05050 1.02862 3.12299 -1.11293 3.12334 -1.06547 0.98179 -1.12456 0.96981 3.01707 2.79728 0.73306 -1.34914 0.66568 -1.39854 2.80244 -1.33678 2.88219 0.79999 -2.80123 1.34710 -0.73684 -0.67142 -2.80628 1.39297 1.33202 -0.80284 -2.88678 -0.40812 -2.53574 1.67907 1.61700 -0.51063 -2.57900 -2.56269 1.59287 -0.47550 0.42341 -1.66218 2.55273 2.57626 0.49066 -1.57761 -1.60303 2.59457 0.52630 -0.00938 2.07824 -2.12946 2.10899 -2.08656 -0.01108 -2.09947 -0.01184 2.06364 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.002663 0.000462 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.150117e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 3 13 14 15 16 17 7 8 9 7 10 11 22 8 10 12 23 9 11 12 24 25 26 27 28 29 30 31 32 33 34 35 36 15 37 38 16 39 40 41 42 43 44 18 19 45 20 46 47 21 48 49 21 50 51 52 53 1.5128 1.4869 1.4858 1.485 1.4846 1.4874 1.5587 1.5651 1.5603 1.5533 1.5528 1.5499 1.1083 1.5552 1.552 1.5529 1.1086 1.5533 1.5498 1.5527 1.1083 1.1067 1.1081 1.1079 1.1086 1.1076 1.1069 1.1086 1.1089 1.1084 1.1087 1.1087 1.1089 1.5388 1.1182 1.1027 1.5396 1.1019 1.119 1.1207 1.1041 1.104 1.121 1.552 1.5517 1.1248 1.5552 1.1075 1.1043 1.5549 1.1043 1.1077 1.5676 1.1046 1.1057 1.1057 1.1046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 3 3 13 15 15 16 1 1 1 7 7 8 7 7 7 10 10 11 8 8 8 10 10 12 9 9 9 11 11 12 3 3 3 4 4 25 3 3 3 5 5 27 3 3 3 6 6 29 4 4 4 5 5 31 4 4 4 6 6 33 5 5 5 6 6 35 1 1 1 15 15 37 1 1 1 16 16 39 2 2 2 13 13 41 2 2 2 14 14 43 2 2 2 18 18 19 17 17 17 20 20 46 17 17 17 21 21 48 18 18 18 21 21 50 19 19 19 20 20 52 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 13 14 14 16 17 17 7 8 9 8 9 9 10 11 22 11 22 22 10 12 23 12 23 23 11 12 24 12 24 24 4 25 26 25 26 26 5 27 28 27 28 28 6 29 30 29 30 30 5 31 32 31 32 32 6 33 34 33 34 34 6 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 13 41 42 41 42 42 14 43 44 43 44 44 18 19 45 19 45 45 20 46 47 46 47 47 21 48 49 48 49 49 21 50 51 50 51 51 20 52 53 52 53 53 115.1201 116.0302 108.3565 108.7934 112.7458 112.7713 109.8217 113.6478 109.1141 108.1968 107.3393 108.5246 109.1232 110.0148 108.7562 109.6138 109.5943 109.7204 109.6599 109.4588 109.2597 109.2839 109.5854 109.5799 109.59 109.3919 108.9167 109.5706 109.7514 109.6046 111.1506 110.4614 108.8229 107.8765 110.93 107.5371 110.5569 109.9645 109.8804 109.3763 109.8118 107.1871 111.1786 108.4907 110.545 110.935 108.3679 107.2551 109.359 110.0532 110.0621 110.0776 110.0797 107.187 108.8556 110.1533 110.1508 110.0964 110.257 107.3208 109.5003 110.031 110.036 110.0397 110.0667 107.14 110.8927 112.0503 109.7351 107.739 108.2687 108.0299 110.7899 109.7534 112.2488 107.658 108.0861 108.1562 110.7582 111.3441 109.0625 108.7777 108.655 108.1689 111.1958 109.08 111.2516 108.5487 108.5601 108.1172 113.0615 113.1971 110.5641 102.3842 108.657 108.5771 105.0321 107.65 113.4269 110.9332 111.8405 107.9035 104.9334 113.4102 107.7585 111.8201 110.9405 107.9269 105.8855 111.1997 110.6193 112.0219 110.3676 106.8071 105.8729 110.5262 111.2522 110.3462 112.0772 106.8233 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 13 13 13 14 14 14 3 3 3 14 14 14 3 3 3 13 13 13 16 16 16 17 17 17 15 15 15 17 17 17 15 15 15 16 16 16 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 10 10 10 11 11 11 22 22 22 7 7 7 11 11 11 22 22 22 7 7 7 10 10 10 22 22 22 10 10 10 12 12 12 23 23 23 8 8 8 12 12 12 23 23 23 8 8 8 10 10 10 23 23 23 11 11 11 12 12 12 24 24 24 9 9 9 12 12 12 24 24 24 9 9 9 11 11 11 24 24 24 1 1 1 37 37 37 38 38 38 1 1 1 39 39 39 40 40 40 2 2 2 19 19 19 45 45 45 2 2 2 18 18 18 45 45 45 17 17 17 46 46 46 47 47 47 17 17 17 48 48 48 49 49 49 18 18 18 50 50 50 51 51 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 3 3 3 3 3 3 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 7 8 9 7 8 9 15 37 38 15 37 38 16 39 40 16 39 40 13 41 42 13 41 42 14 43 44 14 43 44 18 19 45 18 19 45 4 25 26 4 25 26 4 25 26 5 27 28 5 27 28 5 27 28 6 29 30 6 29 30 6 29 30 3 25 26 3 25 26 3 25 26 5 31 32 5 31 32 5 31 32 6 33 34 6 33 34 6 33 34 3 27 28 3 27 28 3 27 28 4 31 32 4 31 32 4 31 32 6 35 36 6 35 36 6 35 36 3 29 30 3 29 30 3 29 30 4 33 34 4 33 34 4 33 34 5 35 36 5 35 36 5 35 36 2 41 42 2 41 42 2 41 42 2 43 44 2 43 44 2 43 44 20 46 47 20 46 47 20 46 47 21 48 49 21 48 49 21 48 49 21 50 51 21 50 51 21 50 51 20 52 53 20 52 53 20 52 53 19 52 53 19 52 53 19 52 -179.6031 -58.2566 62.9969 -51.5729 69.7736 -168.9729 -169.6387 69.932 -50.0737 58.5832 -61.846 178.1483 170.628 51.8717 -68.435 -58.0857 -176.842 62.8512 57.5387 -63.6399 177.0698 -176.5876 62.2338 -57.0565 -57.3707 -177.0509 63.7684 176.7704 57.0903 -62.0904 60.8461 176.6978 -61.2317 -175.454 -59.6023 62.4681 -176.8263 63.4607 -54.3772 58.611 -61.102 -178.9399 -58.3247 -178.0377 64.1243 179.6256 58.747 -59.0067 -58.1249 -179.0036 63.2428 58.0432 -62.8355 179.4109 177.7641 55.514 -61.8313 58.8063 -63.4439 179.2109 -57.9143 179.8356 62.4903 -60.2021 61.038 178.5759 60.091 -178.6689 -61.131 -179.7133 -58.4733 59.0646 59.9927 -178.9697 -61.053 -60.5465 60.4912 178.4078 178.9835 -59.9789 57.9378 -59.3394 61.4645 179.6605 60.6567 -178.5394 -60.3433 -178.9499 -58.146 60.05 59.8611 -178.9111 -61.5472 -60.0174 61.2105 178.5743 179.9865 -58.7857 58.5782 -60.2036 178.7736 60.8315 59.7817 -61.2411 -179.1833 179.8697 58.8469 -59.0952 60.3673 -178.5659 -60.736 -59.7415 61.3253 179.1552 -179.8329 -58.7661 59.0638 -60.7577 60.0651 177.5598 59.3882 -179.7889 -62.2943 179.1664 -60.0107 57.4839 59.5351 -61.3037 -179.5299 -60.5018 178.6594 60.4332 179.0999 58.2611 -59.9651 -59.821 179.1175 61.2637 60.3368 -60.7247 -178.5785 -179.1756 59.7629 -58.0908 -59.5942 63.0885 -179.3697 63.3627 -173.9547 -56.4129 179.9662 -57.3512 60.1906 58.939 178.9348 -63.7648 178.9553 -61.049 56.2514 -64.4309 55.5649 172.8653 160.2776 42.0055 -77.2989 38.1512 -80.1209 160.5747 -76.5824 165.1455 45.8411 -160.4887 77.1903 -42.2065 -38.4546 -160.7757 79.8275 76.3372 -45.9838 -165.3806 -23.4151 -145.3211 96.1694 92.6159 -29.2901 -147.7996 -146.8598 91.2342 -27.2753 24.2243 -95.2767 146.2201 147.5718 28.0708 -90.4324 -91.8828 148.6161 30.113 -0.4962 119.1231 -121.962 120.8812 -119.4995 -0.5846 -120.2458 -0.6265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.2166999999999 AuxInfo=1/0/N:20,21,18,19,15,16,13,14,10,11,12,7,8,9,4,5,6,17,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10,11)(12,13,14)(15,16,17)/rA:53NNCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s1;s1;s2s13;s2s14;s2;s17;s17;s18;s19s20;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0241915 0.1315320 0.1272698 -9.89760 -9.89644 -9.89628 -9.88470 -9.88461 -9.88425 -9.87482 -9.87473 -9.87398 -9.87393 -9.87310 -9.87283 -9.87269 -9.87262 -9.87252 -9.86945 -0.86012 -0.82930 -0.77819 -0.74995 -0.69347 -0.69033 -0.68274 -0.68261 -0.63614 -0.63498 -0.59794 -0.59530 -0.58774 -0.56579 -0.52179 -0.51339 -0.51287 -0.50005 -0.49000 -0.48004 -0.46710 -0.44391 -0.42822 -0.41323 -0.40438 -0.40240 -0.40148 -0.39490 -0.38941 -0.38680 -0.38236 -0.36581 -0.36166 -0.36100 -0.35622 -0.34996 -0.34144 -0.33854 -0.33097 -0.32074 -0.32030 -0.31014 -0.29820 -0.28971 -0.28517 -0.28378 -0.27794 -0.27690 -0.27405 -0.26943 -0.26887 -0.26392 -0.26278 -0.26068 -0.24277 -0.23576 -0.23209 -0.15485 -0.15387 0.07012 0.08607 0.08780 0.09948 0.10425 0.10507 0.10955 0.11294 0.11639 0.11858 0.12027 0.12456 0.12667 0.12936 0.13467 0.13520 0.14148 0.14845 0.15374 0.15512 0.16179 0.16616 0.17484 0.17561 0.17755 0.17817 0.18284 0.18418 0.18643 0.18705 0.19448 0.20005 0.20117 0.20862 0.21046 0.21146 0.21887 0.22175 0.22229 0.23086 0.23189 0.23699 0.24037 0.24312 0.24419 0.24489 0.25121 0.25917 0.26271 0.26754 0.28104 0.28395 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0.01129 0.02743 0.00473 0.01011 -0.00470 -0.00138 -0.00062 0.00427 -0.00641 0.00895 0.00487 -0.00014 0.00142 0.00050 0.00082 0.00029 -0.00079 -0.00467 0.00388 0.00042 -0.00575 0.00388 -0.00045 0.00009 0.00049 0.00004 0.00054 0.00040 0.00008 -0.00052 0.00086 0.00004 0.00007 0.00005 0.00187 0.00257 -0.00003 0.00003 0.00010 -0.00003 -0.00048 0.00004 -0.00034 -0.00001 -0.00495 -0.00306 -0.00012 0.00239 0.00253 0.00030 -0.00280 -0.00564 0.00490 -0.01319 -0.00017 -0.00109 0.01178 -0.00514 -0.00478 0.00966 0.00332 0.01294 -0.04699 -0.00662 0.00742 0.02966 0.00066 0.02990 -0.01302 0.02672 0.00092 0.00082 -0.01825 0.00994 0.06142 -0.03478 0.04098 -0.03713 0.01637 -0.00522 -0.00854 -0.01709 -0.03218 0.03409 0.03989 -0.00853 0.01144 0.05190 0.01300 -0.06733 -0.02575 -0.02694 0.05834 -0.03565 -0.01750 0.05440 0.00106 0.09984 0.00978 0.00161 0.00155 0.01593 -0.00663 -0.04069 0.30857 -0.36578 0.31302 -0.14618 0.01636 0.32141 -0.21098 0.01115 -0.06679 0.38700 0.13473 0.03028 0.09386 0.00224 -0.57890 -0.23804 0.00610 0.22077 -0.19600 -0.10763 -0.07169 0.54650 -0.08429 0.59017 0.14664 -0.01808 0.11747 0.43400 0.12683 0.04523 0.69394 -0.04353 0.04332 -0.06179 -0.33032 0.19025 0.01743 0.32545 -0.25519 0.08558 -0.35929 0.43684 -0.08864 0.02920 0.26755 -0.25672 -0.20650 0.37097 -0.33809 0.74857 -0.24296 -0.18578 0.01890 -0.28954 -0.54223 -0.59042 0.15750 0.57592 0.23080 -0.10670 0.28429 -0.23924 0.46611 0.13044 0.22520 -0.37428 0.26854 0.01129 0.47846 -0.44567 1.62051 -0.74702 -0.27232 -0.64258 -0.52239 0.12656 0.02008 -0.16601 -0.01044 0.31543 0.09851 -0.28715 0.61578 -0.63304 0.43075 0.03609 -0.68911 0.17088 0.41285 -0.90919 -0.08132 -0.09254 0.13225 -0.18362 0.00610 -0.28485 -0.10143 -0.07337 0.35628 -0.18006 0.29823 -0.64692 -0.11322 -0.23236 -2.73692 0.00145 -0.36475 -0.02515 0.28294 0.14447 -0.32548 -0.00023 -0.08334 -0.04107 -0.02544 -0.18575 -0.11067 -0.34669 0.14861 -0.03230 0.36355 -0.62848 -0.63911 -1.36799 0.02378 -0.10922 0.74529 -0.21168 0.51512 0.03584 -0.16217 -0.16146 -0.52607 0.07865 -0.11650 1.22857 -0.15863 0.18229 0.06977 0.13350 0.82531 -0.19680 -0.64476 0.80595 0.39442 0.53673 0.29212 -0.10974 -0.61893 0.07557 0.04863 0.41584 -1.38973 0.31630 -0.10810 -0.39196 0.41495 0.68326 -0.65941 -2.63073 -0.15551 -0.22034 -0.55599 -0.06329 -0.03005 0.07830 -0.01735 -0.09313 -0.16002 0.40689 -0.00449 -0.05133 -0.02373 -0.04838 0.02384 0.01853 0.00261 -0.02444 0.04602 -0.07992 -0.04115 0.02156 -0.04340 -0.01330 -0.01825 -0.00143 -0.00446 -0.02673 0.03308 -0.00269 -0.07159 -0.03399 -0.00058 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 -0.2022 -0.0031 0.1221 0.2362 -127.6195 -126.1467 -131.5499 0.0309 -1.6444 0.0646 0.8192 2.2920 -3.1112 0.0309 -1.6444 0.0646 -14.9531 -0.0295 -0.5398 -3.8726 0.0866 -4.5948 -2.0659 -0.0656 -2.1763 0.1075 -10310.9966 -1053.4380 -686.9803 0.2279 5.5023 -0.1407 0.0587 15.0105 0.2051 -1904.1438 -1803.4589 -292.9483 0.5327 6.0164 0.0163 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.2166999999999 AuxInfo=1/0/N:20,21,18,19,15,16,13,14,10,11,12,7,8,9,4,5,6,17,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10,11)(12,13,14)(15,16,17)/rA:53NNCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s1;s1;s2s13;s2s14;s2;s17;s17;s18;s19s20;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0251536 0.1234301 0.1194830 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 261 262 263 264 264 MxSgAt= 53 MxSgA2= 53. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 89790 LenC2= 15687 LenP2D= 49377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.20D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 260 261 261 262 262 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -851.029381365585 -851.144657105198 -0.115275739613 -851.495485637179 -0.350828531981 -851.498640161816 -0.003154524637 -851.503171406728 -0.004531244912 -851.503217606627 -0.000046199899 -851.503227724774 -0.000010118148 -851.502978425614 0.000249299160 -851.502979349997 -0.000000924383 -851.502979341750 0.000000008247 -851.502979510728 -0.000000168978 -851.502979514051 -0.000000003323 -851.502979514543 -0.000000000492 -851.502979514583 -0.000000000040 -851.502979514563 0.000000000020 -851.502979515 15 8.483062647640e+02 -5.664111178289e+03 2.121183525064e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367670. IVT= 247720 IEndB= 247720 NGot= 4160749568 MDV= 3450780199 LenX= 3450780199 LenY= 3450704682 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.95641022e-02 -1.21318432e-03 4.80261295e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008489977 -0.000266018 -0.004293875 0.001210565 0.000221080 0.005748037 -0.008854921 0.000446317 0.001184317 -0.000692580 0.006940576 -0.000535067 -0.003405732 -0.000770467 -0.005494933 -0.000450108 -0.006419827 -0.000191292 -0.012425870 -0.001695510 0.000445788 -0.022024306 0.000652911 0.013559702 -0.011540150 0.000949407 -0.000295753 -0.002587915 -0.001493187 0.001767436 -0.004331482 0.000015128 -0.001124325 -0.002464977 0.001449476 0.001452171 0.025043866 0.003438341 -0.011852690 0.024826268 -0.004079810 -0.013208506 -0.010026587 -0.000359642 0.006535571 -0.009602374 0.000869310 0.007828142 -0.006767609 0.000374662 0.017617566 0.004149352 0.010834918 -0.001508651 0.004018710 -0.010997403 -0.001332508 0.011404957 0.009478815 -0.000437040 0.011458224 -0.009604878 -0.000269220 -0.002547689 -0.006392850 -0.002993494 -0.000633307 0.000163951 0.007868822 -0.002719281 0.006303878 -0.003287174 0.006944178 -0.003084834 0.003176696 0.003590004 0.001912654 -0.005892757 0.006175168 0.005686924 -0.000532327 0.006108015 -0.005769703 -0.000072851 0.003529828 -0.002285125 -0.005650068 0.006849345 0.003602722 0.003083690 -0.007548317 -0.000369123 0.001823574 0.003432533 -0.006476520 0.003361054 0.000881279 -0.000170313 -0.007729514 -0.007804385 -0.000001956 0.001459818 -0.007559760 0.000311318 0.001841410 0.003347452 0.006684395 0.003085761 -0.001576007 0.000020388 0.011835793 -0.007609435 0.002096512 -0.002986966 -0.007689556 -0.001921196 -0.002825983 -0.001382375 -0.000283536 0.012020236 0.000067890 0.000891677 -0.014186250 0.005416268 0.002255412 0.003392323 0.005322736 -0.002391358 0.003414651 -0.000153224 -0.000671290 -0.014130196 0.002502584 -0.000154703 -0.014856624 -0.006816526 -0.001374016 0.004081908 -0.002466659 0.005890261 -0.001923002 -0.002370133 -0.006006789 -0.001855383 -0.006847069 0.001495785 0.003957592 0.004310799 0.003716591 0.003448539 0.003733129 0.003724734 -0.004046369 0.003788066 -0.003774144 -0.003954291 0.004297142 -0.003613945 0.003476511 0.025043866 0.006530280 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -851.525394550735 -851.525490638143 -0.000096087409 -851.525232810602 0.000257827542 -851.525232936693 -0.000000126091 -851.525233886661 -0.000000949968 -851.525233940329 -0.000000053668 -851.525233963590 -0.000000023261 -851.525233963747 -0.000000000157 -851.525233963745 0.000000000001 -851.525233963720 0.000000000026 -851.525233964 10 8.468970148159e+02 -5.591630490311e+03 2.085833095486e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367670. IVT= 247720 IEndB= 247720 NGot= 4160749568 MDV= 3450780199 LenX= 3450780199 LenY= 3450704682 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.975524 -13.973761 -9.923152 -9.913091 -9.903675 -9.903585 -9.903290 -9.903103 -9.891452 -9.891239 -9.890572 -9.883602 -9.883501 -9.880431 -9.880302 -9.880069 -9.879816 -9.879287 -9.878696 -9.877117 -9.877026 -0.844426 -0.812248 -0.771553 -0.736891 -0.686558 -0.684845 -0.680590 -0.675872 -0.630715 -0.629985 -0.593437 -0.591580 -0.581217 -0.559862 -0.517826 -0.512043 -0.510595 -0.494040 -0.493432 -0.474496 -0.461584 -0.439636 -0.421742 -0.409007 -0.398911 -0.395947 -0.392533 -0.391532 -0.384781 -0.383458 -0.375748 -0.365192 -0.358116 -0.355547 -0.351360 -0.346967 -0.338284 -0.336825 -0.332425 -0.322533 -0.322273 -0.303950 -0.295012 -0.289467 -0.282692 -0.282187 -0.277020 -0.276616 -0.275509 -0.272210 -0.271538 -0.270651 -0.264909 -0.261522 -0.246636 -0.235069 -0.231169 -0.154996 -0.149430 0.067715 0.081692 0.088086 0.096870 0.100482 0.105840 0.108572 0.109016 0.111599 0.112204 0.115869 0.119877 0.122116 0.126667 0.127044 0.130220 0.136358 0.142320 0.146704 0.147609 0.151722 0.158978 0.164770 0.165955 0.173234 0.173859 0.174943 0.176139 0.179233 0.185524 0.190061 0.193709 0.194583 0.200419 0.201565 0.204527 0.208740 0.214151 0.216096 0.219221 0.221711 0.225787 0.227145 0.233420 0.236891 0.238904 0.241659 0.246000 0.256445 0.258063 0.271411 0.273866 0.277087 0.283519 0.284893 0.289947 0.292283 0.294394 0.301800 0.307916 0.315156 0.324349 0.325963 0.327153 0.335187 0.340531 0.345282 0.359378 0.361724 0.364907 0.377179 0.384997 0.388386 0.392123 0.393373 0.399131 0.403286 0.409769 0.415150 0.423606 0.438002 0.446331 0.449198 0.456843 0.464781 0.471488 0.473026 0.479239 0.482876 0.487145 0.503489 0.510262 0.511417 0.520287 0.522157 0.524578 0.537190 0.541243 0.554063 0.565539 0.567149 0.574950 0.579089 0.602131 0.650723 0.675426 0.690092 0.713268 0.718619 0.728512 0.748842 0.753172 0.801365 0.811994 0.821261 0.848446 0.853966 0.868740 0.874368 0.902074 0.909492 0.924290 0.934484 0.943927 0.955871 0.958335 0.961345 0.971148 0.978500 0.989135 1.024416 1.029028 1.036383 1.051538 1.053727 1.054369 1.060945 1.074268 1.079912 1.098739 1.107320 1.117096 1.123801 1.129937 1.143867 1.146227 1.153023 1.162566 1.192525 1.193467 1.201852 1.224458 1.227180 1.239934 1.251407 1.252637 1.261286 1.273616 1.291599 1.306024 1.318996 1.321243 1.361986 1.383818 1.396995 1.406791 1.473508 1.503159 1.509336 1.540290 1.608731 1.626042 1.672547 22.455286 22.498001 22.562869 22.600086 22.606978 22.616173 22.616421 22.626768 22.634964 22.665416 22.677291 22.685891 22.689454 22.691192 22.704781 22.711767 22.715621 22.721619 22.723711 31.578227 31.621283 22.048710 22.048533 15.960790 15.959318 15.957030 15.957081 15.956645 15.956680 15.958877 15.958777 15.958844 15.959104 15.958089 15.957367 15.957462 15.957107 15.957180 15.957336 15.956191 15.956326 15.956270 1.627639 1.673376 1.339108 1.376351 1.378860 1.390151 1.467204 1.445992 1.522180 1.394086 1.404746 1.416570 1.559127 1.454981 1.346978 1.337458 1.402936 1.325986 1.371592 1.224529 0.928018 1.141433 0.924674 1.241283 1.030847 1.023232 1.014823 1.157612 1.280278 1.158434 1.044418 1.148380 1.128700 0.990188 1.098319 1.188605 1.106496 1.126101 1.142632 1.256205 1.261854 1.254090 1.165922 1.316176 1.297820 1.306010 1.277700 1.321854 1.301621 1.223830 1.351381 1.391298 1.210750 1.358439 1.456204 1.338490 1.372034 1.656659 1.702128 1.134152 1.303260 1.074202 1.197691 1.197518 1.147553 1.125070 1.109340 1.151095 1.179458 1.134196 1.098012 0.952442 1.168304 1.162874 1.129626 1.223529 1.349794 1.249736 1.298220 1.351216 1.178030 1.306826 1.314223 1.352311 1.349806 1.389812 1.308470 1.284923 1.247590 1.276993 1.329424 1.300937 1.393458 1.381360 1.255739 1.271209 1.390470 1.268436 1.580937 1.487094 1.629895 1.471789 1.632658 1.515885 1.476324 1.460660 1.493649 1.394482 1.278374 1.755222 1.335318 1.635500 1.576015 1.441415 1.454198 1.219209 1.658630 1.630161 1.269795 1.460094 1.470238 1.413347 1.572137 1.668620 1.482600 1.697545 1.837048 1.617153 1.837011 1.874221 2.129839 1.907302 1.532836 1.518502 1.971128 1.835370 1.824060 2.117793 2.099371 1.924614 2.604237 2.293093 2.437285 2.603104 2.310352 2.484712 2.205565 2.228897 2.094043 2.074794 2.262813 2.290551 2.217186 2.270033 2.444027 2.073740 2.106374 2.299701 2.304037 2.116623 2.155852 2.200158 2.025737 2.170374 1.496467 2.201449 1.366066 1.767408 1.516886 1.814888 2.391302 2.227825 1.969238 2.057360 2.547899 2.045599 2.777156 2.792711 2.680640 2.648683 2.777914 2.927906 2.956288 3.077439 3.085438 2.833683 2.803421 3.049112 2.928532 3.123385 2.880029 2.868136 3.064093 3.070795 3.097688 2.697108 3.022585 3.021300 2.688995 2.733562 2.773772 2.706815 2.728424 2.739870 2.689846 2.719686 2.785764 2.743369 2.761490 2.746090 2.709369 2.912143 2.794295 2.737879 2.790158 2.771481 2.974165 2.755293 2.825275 2.786882 2.868093 2.757271 2.903948 2.898348 2.865240 3.221912 3.089244 3.046482 2.941061 3.047194 4.004576 4.247956 57.420376 57.417403 57.411452 57.414812 57.417784 57.415077 57.410878 57.409923 57.410387 57.377271 57.377595 57.381442 57.395179 57.372944 57.380419 57.389595 57.387805 57.392894 57.392408 80.071575 80.069132 8.468970148159D+02 PT5068.700S 2017-05-31T17:28:28.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.15937 0.83071 0.82288 0.85662 0.91485 0.90441 1.20983 0.06380 -0.01048 0.37662 1.15939 0.83079 0.83252 0.76846 0.91236 0.90588 1.20829 0.06465 0.00408 0.37239 1.17434 0.81391 0.72916 0.48215 0.80860 0.89069 0.87229 -0.13602 -0.09386 -0.08543 1.17429 0.81411 0.71882 0.58501 0.86789 0.89614 0.86619 0.04480 0.10771 0.03085 1.17429 0.81408 0.71791 0.59216 0.85958 0.85823 0.91123 0.01949 0.02167 0.14626 1.17429 0.81411 0.71894 0.58399 0.86842 0.89432 0.86757 0.04553 0.10257 0.03383 1.17424 0.81408 0.71958 0.66634 0.87644 0.89014 0.91839 0.10453 0.17299 0.24910 1.17421 0.81411 0.71648 0.66260 0.88023 0.92704 0.88601 0.12279 0.26654 0.11489 1.17424 0.81408 0.71977 0.66420 0.87548 0.89205 0.91655 0.10344 0.17780 0.24498 1.17426 0.81416 0.72190 0.63491 0.91334 0.88995 0.87180 0.20973 0.15103 0.08632 1.17426 0.81417 0.72203 0.63465 0.90348 0.86455 0.90728 0.18712 0.04799 0.20101 1.17426 0.81416 0.72189 0.63498 0.91295 0.89115 0.87099 0.20916 0.15703 0.08117 1.17422 0.81406 0.72729 0.64883 0.87829 0.86173 0.93204 0.09327 0.11010 0.17172 1.17422 0.81406 0.72748 0.64734 0.87860 0.86083 0.93220 0.09215 0.11009 0.17685 1.17426 0.81408 0.72919 0.63667 0.88190 0.85606 0.92344 0.07285 0.12106 0.20011 1.17426 0.81408 0.72926 0.63704 0.88154 0.85724 0.92235 0.07414 0.12249 0.19775 1.17434 0.81402 0.73612 0.51795 0.81095 0.88639 0.91729 -0.02937 -0.01160 0.13575 1.17424 0.81414 0.72498 0.62452 0.86591 0.90092 0.91952 0.08918 0.17721 0.22310 1.17425 0.81415 0.72513 0.62377 0.86561 0.90158 0.91901 0.08923 0.17876 0.22178 1.17425 0.81421 0.72399 0.60295 0.88386 0.86861 0.92663 0.12428 0.09214 0.24847 1.17425 0.81421 0.72405 0.60231 0.88404 0.86826 0.92665 0.12422 0.09213 0.24817 0.52427 0.27462 0.52431 0.27647 0.52432 0.27454 0.52279 0.26744 0.51726 0.25852 0.52220 0.26068 0.52200 0.25969 0.51717 0.25946 0.52273 0.26955 0.51999 0.27852 0.52031 0.28432 0.52003 0.28214 0.52026 0.28134 0.51998 0.27842 0.52031 0.28423 0.52143 0.28604 0.52274 0.27306 0.52292 0.27016 0.52138 0.28679 0.51939 0.29605 0.52255 0.26297 0.52241 0.26447 0.51926 0.29621 0.52299 0.28398 0.51586 0.26747 0.52192 0.25083 0.52191 0.25172 0.51579 0.26720 0.52061 0.26468 0.52090 0.25905 0.52090 0.25898 0.52058 0.26476 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.128609 -0.058811 0.544164 -0.105806 -0.114905 -0.103551 -0.585833 -0.564898 -0.582576 -0.467402 -0.456536 -0.467740 -0.411571 -0.413821 -0.409610 -0.410157 0.048159 -0.513730 -0.513258 -0.459383 -0.458293 0.201103 0.199215 0.201137 0.209775 0.224225 0.217124 0.218304 0.223369 0.207720 0.201488 0.195368 0.197825 0.198400 0.201606 0.195460 0.192527 0.204202 0.206924 0.191834 0.184560 0.214476 0.213120 0.184535 0.193025 0.216664 0.227254 0.226376 0.217011 0.214716 0.220050 0.220115 0.214663 0.00000 -9.90359 -9.90329 -9.90310 -9.89145 -9.89124 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0.05602 0.19402 1.17430 0.81419 0.72075 0.65036 0.90608 0.88497 0.86307 0.19921 0.15928 0.08097 1.17429 0.81411 0.72783 0.65468 0.87156 0.85642 0.91400 0.07818 0.11763 0.17458 1.17429 0.81411 0.72780 0.65622 0.87053 0.85108 0.92005 0.07378 0.11635 0.18729 1.17431 0.81410 0.72941 0.64477 0.87265 0.84653 0.91751 0.06016 0.12261 0.19937 1.17431 0.81411 0.72959 0.64344 0.87344 0.85259 0.91049 0.05858 0.12533 0.19586 1.17442 0.81407 0.73347 0.54125 0.79665 0.87363 0.90175 -0.02122 -0.00741 0.15713 1.17431 0.81418 0.72405 0.64139 0.85171 0.89222 0.91168 0.09326 0.17663 0.21524 1.17431 0.81418 0.72392 0.64211 0.85179 0.88866 0.91530 0.09356 0.16908 0.22256 1.17432 0.81424 0.72320 0.62587 0.87098 0.85416 0.92066 0.12728 0.10195 0.22373 1.17432 0.81424 0.72317 0.62636 0.87115 0.85413 0.92053 0.12780 0.10015 0.22591 0.51898 0.28798 0.51857 0.29016 0.51899 0.28822 0.51761 0.28581 0.51297 0.26943 0.51660 0.27480 0.51557 0.27804 0.51295 0.27033 0.51770 0.29101 0.51501 0.28960 0.51507 0.29402 0.51494 0.29052 0.51498 0.29308 0.51498 0.29027 0.51505 0.29446 0.51122 0.30665 0.51861 0.28513 0.51927 0.27332 0.51093 0.31209 0.50955 0.31147 0.51852 0.27195 0.51862 0.27047 0.50950 0.31318 0.51320 0.30648 0.51145 0.27828 0.51720 0.26245 0.51719 0.26164 0.51145 0.27892 0.51582 0.27733 0.51643 0.26898 0.51639 0.26903 0.51579 0.27741 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.158005 -0.082320 0.468147 -0.095260 -0.090795 -0.090054 -0.557705 -0.530266 -0.540799 -0.454863 -0.449306 -0.453178 -0.383276 -0.391497 -0.381426 -0.377727 0.036247 -0.494659 -0.495478 -0.436384 -0.437766 0.193033 0.191275 0.192791 0.196576 0.217598 0.208602 0.206387 0.216719 0.191286 0.195395 0.190914 0.194547 0.191939 0.194756 0.190488 0.182129 0.196268 0.207414 0.176982 0.178981 0.209523 0.210913 0.177314 0.180314 0.210263 0.220356 0.221167 0.209627 0.206843 0.214594 0.214579 0.206796 0.00000 -1.11931199e-01 -1.07214771e-02 -1.01555662e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2845 -0.0273 -0.0258 0.2870 -126.1978 -126.9691 -131.6998 0.1227 -1.8743 0.1941 2.0911 1.3198 -3.4109 0.1227 -1.8743 0.1941 -11.4340 0.0067 -6.6569 -2.7004 -0.1644 -6.2491 -2.7739 -0.5523 -2.4988 -0.1058 -10918.7207 -1069.3727 -686.1695 1.5883 62.8537 2.4773 -8.9301 70.2243 -8.7561 -2023.4117 -1931.2661 -295.8720 -4.8384 22.5105 0.3374 0 -851.525234 2.869E-9 1.383E-5 1.5547181,0.9812251,-2.5359432,0.0912197,-1.3935307,0.144284 C01 [X(C19H32N2)] -0.1119312 -0.0107215 -0.0101556 @ 0.000021160 -0.000000794 -0.000039932 0.000030592 0.000009970 0.000007537 -0.000060669 -0.000000101 0.000042096 0.000000207 -0.000011571 0.000007723 0.000007969 0.000010279 0.000014981 -0.000001150 -0.000006468 -0.000011996 0.000033204 -0.000000744 0.000009950 0.000021158 0.000003887 -0.000027792 0.000024973 -0.000011949 0.000002632 -0.000004899 0.000006615 0.000012722 -0.000007376 -0.000011121 0.000015248 -0.000004255 -0.000002252 0.000000088 -0.000018613 0.000007970 0.000016792 -0.000020865 -0.000009708 0.000029079 0.000007009 0.000008403 -0.000034656 -0.000006612 -0.000022247 -0.000010523 -0.000018009 0.000004836 -0.000026098 -0.000014600 -0.000001644 -0.000004023 0.000031570 0.000003933 0.000002650 0.000001419 0.000006088 -0.000028025 -0.000021546 0.000000914 0.000016648 -0.000000818 -0.000006007 0.000023907 0.000000437 0.000015114 -0.000000123 -0.000003874 -0.000014751 -0.000004793 0.000007630 -0.000004725 0.000010135 -0.000003155 -0.000011787 0.000016310 -0.000002533 0.000009207 -0.000001924 -0.000001854 0.000015600 0.000011972 -0.000005355 -0.000013648 -0.000003771 -0.000005497 -0.000002190 -0.000017034 0.000003442 0.000000968 0.000013054 0.000004254 0.000006210 0.000018601 -0.000002992 -0.000019867 0.000007001 -0.000003829 -0.000011124 0.000003736 0.000002473 0.000003955 -0.000002738 0.000000720 0.000007891 -0.000009009 0.000004332 0.000009261 -0.000018157 0.000003511 -0.000002425 -0.000012872 -0.000008487 -0.000008454 0.000016222 0.000007201 0.000011238 -0.000004132 0.000000516 -0.000011037 -0.000000029 0.000004410 0.000003246 -0.000014752 -0.000012063 0.000003795 0.000009652 -0.000000729 -0.000009915 0.000017337 0.000001737 -0.000005337 0.000011736 0.000001216 0.000017265 -0.000019953 -0.000008442 0.000005463 -0.000026006 0.000008887 -0.000005510 0.000013092 0.000004850 0.000014950 0.000004041 -0.000006702 0.000008584 -0.000010182 0.000009178 0.000004094 -0.000007713 -0.000009668 0.000001302 -0.000008647 0.000010538 0.000004339 -0.000010059 256.2166999999999 AuxInfo=1/0/N:20,21,18,19,15,16,13,14,10,11,12,7,8,9,4,5,6,17,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10,11)(12,13,14)(15,16,17)/rA:53NNCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s1;s1;s2s13;s2s14;s2;s17;s17;s18;s19s20;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000064334 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C19H32N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.2166999999999 0 1 AuxInfo=1/0/N:20,21,18,19,15,16,13,14,10,11,12,7,8,9,4,5,6,17,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10,11)(12,13,14)(15,16,17)/rA:53NNCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s1;s1;s2s13;s2s14;s2;s17;s17;s18;s19s20;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2518.inp" -scrdir="/scratch/" chk=000064334-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000064334 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000267 0.000059 0.086376 0.021859 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.786899e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1807.3751715275 274 632 274 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C19H32N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.2166999999999 AuxInfo=1/0/N:20,21,18,19,15,16,13,14,10,11,12,7,8,9,4,5,6,17,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10,11)(12,13,14)(15,16,17)/rA:53NNCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s1;s1;s2s13;s2s14;s2;s17;s17;s18;s19s20;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0251536 0.1234301 0.1194830 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 89790 LenC2= 15687 LenP2D= 49377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.20D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 261 261 261 262 262 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -851.088386963340 -851.193205574598 -0.104818611258 -851.518626106052 -0.325420531454 -851.520713545471 -0.002087439419 -851.525291298058 -0.004577752586 -851.525337420164 -0.000046122107 -851.525348225783 -0.000010805619 -851.525260284631 0.000087941152 -851.525265094113 -0.000004809482 -851.525264713884 0.000000380229 -851.525265322973 -0.000000609089 -851.525265328888 -0.000000005915 -851.525265329181 -0.000000000293 -851.525265329229 -0.000000000048 -851.525265329266 -0.000000000037 -851.525265329 15 8.468968606338e+02 -5.591630285228e+03 2.085832987738e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247636 IEndB= 247636 NGot= 402653184 MDV= 402497539 LenX= 402497539 LenY= 402422022 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652376 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 1.92D+02 2.00D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 1.10D+01 3.27D-01. 159 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 2.96D-02 1.96D-02. 159 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 9.50D-06 2.30D-04. 68 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 5.71D-10 1.63D-06. 3 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 4.72D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 707 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.344 0.006 186.515 -0.807 0.079 169.608 339.818 -0.097 322.388 -1.453 0.240 308.655 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9018.900S 2017-05-31T18:11:13.000+02:00 -13.97553 -13.97378 -9.92315 -9.91309 -9.90368 -9.90359 -9.90330 -9.90310 -9.89145 -9.89124 -9.89057 -9.88360 -9.88350 -9.88043 -9.88030 -9.88007 -9.87982 -9.87929 -9.87870 -9.87711 -9.87702 -0.84443 -0.81225 -0.77155 -0.73689 -0.68656 -0.68484 -0.68059 -0.67587 -0.63072 -0.62999 -0.59344 -0.59158 -0.58122 -0.55986 -0.51783 -0.51204 -0.51060 -0.49404 -0.49343 -0.47450 -0.46158 -0.43964 -0.42175 -0.40901 -0.39891 -0.39595 -0.39253 -0.39153 -0.38478 -0.38346 -0.37575 -0.36519 -0.35812 -0.35555 -0.35136 -0.34697 -0.33829 -0.33682 -0.33242 -0.32253 -0.32227 -0.30395 -0.29501 -0.28947 -0.28269 -0.28219 -0.27702 -0.27662 -0.27551 -0.27221 -0.27154 -0.27065 -0.26491 -0.26152 -0.24664 -0.23507 -0.23117 -0.15500 -0.14944 0.06772 0.08169 0.08808 0.09687 0.10048 0.10584 0.10857 0.10901 0.11160 0.11220 0.11587 0.11988 0.12212 0.12667 0.12704 0.13022 0.13636 0.14232 0.14670 0.14761 0.15172 0.15898 0.16477 0.16595 0.17323 0.17386 0.17494 0.17614 0.17923 0.18552 0.19006 0.19371 0.19458 0.20042 0.20157 0.20453 0.20873 0.21415 0.21610 0.21922 0.22171 0.22579 0.22715 0.23342 0.23689 0.23890 0.24166 0.24600 0.25644 0.25806 0.27141 0.27387 0.27709 0.28352 0.28489 0.28995 0.29228 0.29439 0.30180 0.30792 0.31515 0.32435 0.32596 0.32715 0.33518 0.34053 0.34528 0.35938 0.36173 0.36490 0.37718 0.38499 0.38838 0.39212 0.39337 0.39913 0.40328 0.40977 0.41515 0.42360 0.43800 0.44633 0.44920 0.45684 0.46478 0.47149 0.47303 0.47924 0.48288 0.48714 0.50349 0.51026 0.51141 0.52029 0.52215 0.52458 0.53718 0.54125 0.55407 0.56554 0.56715 0.57496 0.57909 0.60211 0.65071 0.67542 0.69009 0.71328 0.71862 0.72852 0.74883 0.75317 0.80137 0.81201 0.82125 0.84845 0.85397 0.86874 0.87436 0.90206 0.90949 0.92429 0.93448 0.94392 0.95588 0.95833 0.96134 0.97115 0.97850 0.98913 1.02441 1.02903 1.03637 1.05154 1.05372 1.05437 1.06094 1.07427 1.07991 1.09874 1.10732 1.11710 1.12380 1.12994 1.14387 1.14622 1.15302 1.16256 1.19252 1.19347 1.20185 1.22446 1.22718 1.23993 1.25141 1.25264 1.26129 1.27361 1.29160 1.30602 1.31899 1.32124 1.36198 1.38382 1.39699 1.40679 1.47350 1.50316 1.50934 1.54029 1.60873 1.62605 1.67253 22.45529 22.49800 22.56287 22.60009 22.60698 22.61617 22.61642 22.62677 22.63496 22.66541 22.67729 22.68589 22.68945 22.69119 22.70478 22.71177 22.71562 22.72162 22.72371 31.57822 31.62127 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.158061 -0.082332 0.468255 -0.095520 -0.090724 -0.089812 -0.557596 -0.530316 -0.540942 -0.454777 -0.449328 -0.453349 -0.383133 -0.391610 -0.381488 -0.377657 0.036239 -0.494710 -0.495475 -0.436389 -0.437753 0.193064 0.191259 0.192770 0.196569 0.217612 0.208581 0.206390 0.216736 0.191283 0.195404 0.190911 0.194548 0.191942 0.194804 0.190478 0.182104 0.196232 0.207445 0.177016 0.179007 0.209538 0.210895 0.177297 0.180321 0.210286 0.220359 0.221171 0.209635 0.206848 0.214598 0.214579 0.206796 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N N C C C C C C C C C C C C C C C C C C C -0.158061 -0.082332 0.468255 0.097545 0.100534 0.102958 -0.143415 -0.115346 -0.132923 -0.068461 -0.062838 -0.068068 -0.004796 -0.007149 0.007057 0.010535 0.216561 -0.064065 -0.064670 -0.014943 -0.016378 0.00000 1.11722980e-01 1.12876032e-02 -1.10385060e-02 2.61343973e+02 6.14468351e-03 1.86515000e+02 -8.07159068e-01 7.89523187e-02 1.69608344e+02 -51.7467 -10.1989 -0.0007 -0.0003 0.0006 11.0919 25.8318 29.2860 38.5059 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -51.6985 26.1856 37.1240 69.2186 95.2716 98.4071 164.2926 171.4060 183.5053 228.4729 234.2874 284.0149 298.3649 315.2620 359.1881 375.6840 379.0762 395.8196 398.2494 412.6063 417.3551 442.2577 445.4313 455.7102 478.7227 482.9089 591.5757 622.6212 638.3219 639.4621 649.0767 693.1714 753.6703 763.2760 797.3805 809.0756 812.5948 814.5437 818.7897 851.3565 870.6582 871.9853 878.9973 880.9789 901.6797 938.6169 941.6634 947.4296 950.0074 956.1287 969.3668 975.0647 975.6483 977.3931 985.1064 1016.9074 1043.6238 1043.9954 1047.8296 1050.5994 1056.6594 1075.6322 1095.3820 1099.7963 1100.9802 1105.9446 1106.5964 1108.6295 1113.1565 1129.2157 1137.8179 1148.2978 1169.8980 1176.6609 1178.1807 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